{"created":"2025-02-21T03:26:11.265363+00:00","id":2006598,"links":{},"metadata":{"_buckets":{"deposit":"8c3f07ce-a129-47f9-82cb-5129e831220c"},"_deposit":{"created_by":41,"id":"2006598","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2006598"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02006598","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"The ONIOM molecular dynamics method for biochemical applications : cytidine deaminase.","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Matsubara, Toshiaki","creatorNameLang":"en"}],"familyNames":[{"familyName":"Matsubara","familyNameLang":"en"}],"givenNames":[{"givenName":"Toshiaki","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Dupuis, Michel","creatorNameLang":"en"}],"familyNames":[{"familyName":"Dupuis","familyNameLang":"en"}],"givenNames":[{"givenName":"Michel","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Aida, Misako","creatorNameLang":"en"}],"familyNames":[{"familyName":"Aida","familyNameLang":"en"}],"givenNames":[{"givenName":"Misako","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2007 Elsevier B.V."}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"460","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"We developed and implemented the ONIOM-molecular dynamics (MD) method for biochemical applications. The implementation allows the characterization of the functions of the real enzymes taking account of their thermal motion. In this method, the direct MD is performed by calculating the ONIOM energy and gradients of the system on the fly. We describe the first application of this ONOM-MD method to cytidine deaminase. The environmental effects on the substrate in the active site are examined. The ONIOM-MD simulations show that the product uridine is strongly perturbed by the thermal motion of the environment and dissociates easily from the active site.","subitem_description_language":"en"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"Elsevier Science B.V."}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"0009-2614","subitem_source_identifier_type":"ISSN"},{"subitem_source_identifier":"AA00602122","subitem_source_identifier_type":"NCID"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"138"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2007-03-22","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"142","bibliographicPageStart":"138","bibliographicVolumeNumber":"437","bibliographic_titles":[{"bibliographic_title":"Chemical Physics Letters"},{"bibliographic_title":"Chemical Physics Letters"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_b1a7d7d4d402bcce","subitem_version_type":"AO"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1016/j.cplett.2007.01.085","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1016/j.cplett.2007.01.085","subitem_relation_type_select":"DOI"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"ChemPhysLett_437-1-3_138.pdf","filesize":[{"value":"285.1 KB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2006598/files/ChemPhysLett_437-1-3_138.pdf"},"version_id":"860b07e9-0620-4212-bfff-2b9ae98f1da3"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"20648"},"item_title":"The ONIOM molecular dynamics method for biochemical applications : cytidine deaminase.","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2006598","relation_version_is_last":true,"title":["The ONIOM molecular dynamics method for biochemical applications : cytidine deaminase."],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T07:56:57.265751+00:00"}